ID: ALA3289731

Max Phase: Preclinical

Molecular Formula: C36H49N3O4

Molecular Weight: 587.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)On6nnc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C36H49N3O4/c1-31(2)27-12-15-36(7)29(34(27,5)14-13-28(31)41)26(40)20-22-23-21-33(4,17-16-32(23,3)18-19-35(22,36)6)30(42)43-39-25-11-9-8-10-24(25)37-38-39/h8-11,20,23,27-29,41H,12-19,21H2,1-7H3/t23-,27-,28-,29+,32+,33-,34-,35+,36+/m0/s1

Standard InChI Key:  XEVYSBZDMALPKK-DIULBLBCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 587.81

Molecular Weight (Monoisotopic): 587.3723

AlogP: 6.73

#Rotatable Bonds: 2

Polar Surface Area: 94.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.03

CX LogD: 7.03

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.39

Np Likeness Score: 1.96

References

1. Schwarz S, Lucas SD, Sommerwerk S, Csuk R..  (2014)  Amino derivatives of glycyrrhetinic acid as potential inhibitors of cholinesterases.,  22  (13): [PMID:24853320] [10.1016/j.bmc.2014.04.046]

Source

Source(1):

• Scientific Literature